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- ChemComp-MBB: 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: MBB
NameName: 2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-benzimidazole

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Chemical information

Composition
Formula: C28H31N7 / Number of atoms: 66 / Formula weight: 465.593 / Formal charge: 0
Others

1qv4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBB / Model coordinates PDB-ID: 1QV4
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04n2c(c1ccc(N(C)C)cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6
CACTVS 3.341CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C

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InChI

InChI 1.03InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)

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InChIKey

InChI 1.03ADKLMOJIJGHCCD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline
OpenEye OEToolkits 1.5.0N,N,3-trimethyl-4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline

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PDB entries

Showing all 1 items

PDB-1qv4:
B-DNA Dodecamer CGTGAATTCACG complexed with minor groove binder methylproamine

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